HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | C2/c (15) | 28.768 | 8.997 | 17.703 | 90.00 | 108.73 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 27.296 | 8.997 | 17.402 | 90.00 | 108.24 | 90.00 | -3015.374 eV | 1.18% | Download CIF |
| MACE-OFF | C2/c (15) | 28.074 | 8.958 | 17.540 | 90.00 | 108.48 | 90.00 | -316673.000 kJ/mol | 0.65% | Download CIF |
| UMA Best | C2/c (15) | 28.771 | 8.997 | 17.705 | 90.00 | 108.72 | 90.00 | -2997.124 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 27.289 | 8.996 | 17.425 | 90.00 | 108.39 | 90.00 | -3015.375 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 28.188 | 9.084 | 17.350 | 90.00 | 109.90 | 90.00 | -316672.901 kJ/mol | 0.94% | Download CIF |
| GAFF+UMA | C2/c (15) | 29.032 | 9.082 | 17.632 | 90.00 | 110.29 | 90.00 | -2996.774 eV | 0.52% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.